3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid

C24H32ClF4N7O3 — CID 175367738

IUPAC3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CCC(N3C[C@H](CN4CC(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31ClFN7O.C2HF3O2/c23-16-3-1-15(2-4-16)9-19-14-32-20(12-29-10-17(24)11-29)13-31(19)18-5-7-30(8-6-18)22-26-21(25)27-28-22;3-2(4,5)1(6)7/h1-4,17-20H,5-14H2,(H3,25,26,27,28);(H,6,7)/t19-,20-;/m0./s1
InChIKeyDCQKNVXBXYFREY-FKLPMGAJSA-N
MW578.01 g/mol
LogP2.61
Rot. Bonds6

About 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid

3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 175367738) has the molecular formula C24H32ClF4N7O3 and a molecular weight of 578.01 g/mol. Its IUPAC name is 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID175367738
Molecular FormulaC24H32ClF4N7O3
Molecular Weight578.01 g/mol
Exact Mass577.22
IUPAC Name3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CCC(N3C[C@H](CN4CC(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31ClFN7O.C2HF3O2/c23-16-3-1-15(2-4-16)9-19-14-32-20(12-29-10-17(24)11-29)13-31(19)18-5-7-30(8-6-18)22-26-21(25)27-28-22;3-2(4,5)1(6)7/h1-4,17-20H,5-14H2,(H3,25,26,27,28);(H,6,7)/t19-,20-;/m0./s1
InChIKeyDCQKNVXBXYFREY-FKLPMGAJSA-N
XLogP2.61
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.01
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
CID 175206908
3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155576976
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765819
3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one
CID 155577116
1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 159862889
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765957
(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 161359319
(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 159778233
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
CID 155765901
(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide
CID 126668008
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 158744805
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765788

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid (CID 175367738) is 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid is Nc1nc(N2CCC(N3C[C@H](CN4CC(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DCQKNVXBXYFREY-FKLPMGAJSA-N. The full InChI is InChI=1S/C22H31ClFN7O.C2HF3O2/c23-16-3-1-15(2-4-16)9-19-14-32-20(12-29-10-17(24)11-29)13-31(19)18-5-7-30(8-6-18)22-26-21(25)27-28-22;3-2(4,5)1(6)7/h1-4,17-20H,5-14H2,(H3,25,26,27,28);(H,6,7)/t19-,20-;/m0./s1.
What are the key properties of 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 578.01 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175367738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).